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BDBM50513207

E3L058577
Internal ID: BDB058577
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058577/BDB058577.sdf
Basic Properties
Compound ID
E3L058577
Internal ID
BDB058577
Molecular formula
C23H23Cl2N3O4
Molecular weight
476.360000
Exact mass
475.106562
XLogP
4.7873
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 400.00000000 nM
2 activity record(s) imported
InChIKey
ZAOJHZGIRKVCBH-FQEVSTJZSA-N
SMILES
CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
Aliases
BDBM50513207 (preferred) 3-{(1s)-2-(Tert-Butylamino)-1-[(4-Chlorobenzyl)(Formyl)amino]-2-Oxoethyl}-6-Chloro-1h-Indole-2-Carboxylic Acid (source_name) BDBM50513207 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50513207 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513207 Open - 10.1016/j.ejmech.2019.05.018 PMID: 31100649
PubChem CID60156286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058577/BDB058577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058577/BDB058577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058577/BDB058577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058577/BDB058577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058577/BDB058577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513207 IC50 400 nM Moderate DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50513207 Ki 400 nM Moderate DOI: 10.1016/j.ejmech.2019.05.018
PMID: 31100649 		1